#------------------------------------------------------------------------------
#$Date: 2016-02-16 22:30:59 +0200 (Tue, 16 Feb 2016) $
#$Revision: 176467 $
#$URL: svn://www.crystallography.net/cod/cif/4/50/33/4503361.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_4503361
loop_
_publ_author_name
'Abrahams, Brendan F.'
'Haywood, Marissa G.'
'Robson, Richard'
_publ_section_title
;
 Cu(SO3)47-: A Readily Accessible Building Block for New Coordination
 Polymers
;
_journal_issue                   4
_journal_name_full               'Crystal Growth & Design'
_journal_page_first              1288
_journal_paper_doi               10.1021/cg7010259
_journal_volume                  8
_journal_year                    2008
_chemical_formula_moiety
'(Cu1 O12 S4 7-), (Co H4 O2 2+)2, (Na3 H2 O1 3+)'
_chemical_formula_sum            'Co2 Cu H10 Na3 O17 S4'
_chemical_formula_weight         660.69
_chemical_name_systematic
;
 ?
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 100.225(2)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.5101(8)
_cell_length_b                   14.1390(15)
_cell_length_c                   7.7786(8)
_cell_measurement_reflns_used    2086
_cell_measurement_temperature    130(2)
_cell_measurement_theta_max      27.5
_cell_measurement_theta_min      2.7
_cell_volume                     812.86(15)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      130(2)
_diffrn_measured_fraction_theta_full 0.983
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_av_sigmaI/netI    0.0347
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       6
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_number            5068
_diffrn_reflns_theta_full        27.53
_diffrn_reflns_theta_max         27.53
_diffrn_reflns_theta_min         2.66
_diffrn_standards_decay_%        1.0000
_exptl_absorpt_coefficient_mu    3.994
_exptl_absorpt_correction_T_max  1.0000
_exptl_absorpt_correction_T_min  0.797082
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SHELDRICK G. M. SADABS
;
_exptl_crystal_colour            'deep pink'
_exptl_crystal_density_diffrn    2.691
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       'bevilled plate'
_exptl_crystal_F_000             648
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.125
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.987
_refine_diff_density_min         -0.557
_refine_diff_density_rms         0.151
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.145
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     150
_refine_ls_number_reflns         1914
_refine_ls_number_restraints     4
_refine_ls_restrained_S_all      1.144
_refine_ls_R_factor_all          0.0468
_refine_ls_R_factor_gt           0.0419
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0413P)²+2.3890P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0922
_refine_ls_wR_factor_ref         0.0945
_reflns_number_gt                1734
_reflns_number_total             1914
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            cg7010259-file001.cif
_cod_data_source_block           co3222km
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to /home/saulius/struct/CIF-dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_values 1715 2011-07-08 13:25:40Z adriana 
;
_cod_original_sg_symbol_H-M      P21/m
_cod_original_formula_sum        'H10 Co2 Cu Na3 O17 S4'
_cod_database_code               4503361
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Cu1 Cu 0.20618(9) 0.2500 0.22240(9) 0.00931(18) Uani 1 2 d S
Co1 Co 0.74143(7) 0.11283(4) 0.15838(7) 0.00946(15) Uani 1 1 d .
S3 S 0.15450(13) 0.11821(6) 0.36808(12) 0.0083(2) Uani 1 1 d .
S4 S -0.00705(19) 0.2500 -0.02327(17) 0.0083(3) Uani 1 2 d S
S5 S 0.46346(18) 0.2500 0.10848(17) 0.0083(3) Uani 1 2 d S
O6 O 0.2160(4) 0.0219(2) 0.9382(4) 0.0138(6) Uani 1 1 d D
O3 O 0.6493(5) 0.2500 0.2338(5) 0.0112(8) Uani 1 2 d S
O7 O 0.5886(4) 0.0455(2) 0.3214(4) 0.0152(6) Uani 1 1 d D
O5 O -0.0467(4) 0.1031(2) 0.3680(4) 0.0131(6) Uani 1 1 d .
O1 O 0.2413(4) 0.1176(2) 0.5584(4) 0.0124(6) Uani 1 1 d .
O8 O -0.1281(4) 0.16311(19) -0.0342(4) 0.0113(6) Uani 1 1 d .
O2 O 0.0680(6) 0.2500 -0.1898(5) 0.0118(8) Uani 1 2 d S
O4 O 0.4770(4) 0.16306(19) -0.0030(4) 0.0120(6) Uani 1 1 d .
O10 O -0.3614(10) 0.2105(7) 0.5930(10) 0.055(3) Uani 0.50 1 d P
Na2 Na -0.6254(4) 0.2500 0.7125(3) 0.0181(5) Uani 1 2 d S
Na1 Na -0.0326(3) 0.10055(15) 0.6919(3) 0.0364(6) Uani 1 1 d .
O9 O 0.2186(4) 0.02946(19) 0.2871(4) 0.0112(6) Uani 1 1 d .
H71 H 0.472(3) 0.041(4) 0.301(7) 0.026(10) Uiso 1 1 d D
H61 H 0.305(5) 0.059(3) 0.948(6) 0.016(9) Uiso 1 1 d D
H62 H 0.201(7) 0.023(4) 1.044(3) 0.016(9) Uiso 1 1 d D
H72 H 0.647(7) -0.003(3) 0.364(7) 0.026(10) Uiso 1 1 d D
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
S3 Cu1 S3 111.81(5) 4_565 .
S3 Cu1 S5 115.63(3) 4_565 .
S3 Cu1 S5 115.63(3) . .
S3 Cu1 S4 105.40(4) 4_565 .
S3 Cu1 S4 105.40(4) . .
S5 Cu1 S4 101.21(5) . .
O8 Co1 O5 101.39(11) 1_655 1_655
O8 Co1 O7 170.23(12) 1_655 .
O5 Co1 O7 85.40(12) 1_655 .
O8 Co1 O6 86.00(11) 1_655 3_656
O5 Co1 O6 94.43(12) 1_655 3_656
O7 Co1 O6 86.48(12) . 3_656
O8 Co1 O3 95.96(12) 1_655 .
O5 Co1 O3 94.78(13) 1_655 .
O7 Co1 O3 90.41(13) . .
O6 Co1 O3 170.01(14) 3_656 .
O8 Co1 O4 88.42(11) 1_655 .
O5 Co1 O4 158.72(11) 1_655 .
O7 Co1 O4 87.53(11) . .
O6 Co1 O4 105.14(11) 3_656 .
O3 Co1 O4 65.20(12) . .
O1 S3 O9 106.75(16) . .
O1 S3 O5 104.76(16) . .
O9 S3 O5 105.73(16) . .
O1 S3 Cu1 114.60(12) . .
O9 S3 Cu1 112.30(11) . .
O5 S3 Cu1 112.01(12) . .
O1 S3 Na1 51.83(12) . .
O9 S3 Na1 119.46(12) . .
O5 S3 Na1 52.99(12) . .
Cu1 S3 Na1 128.21(6) . .
O1 S3 Na1 101.40(12) . 3_556
O9 S3 Na1 41.70(11) . 3_556
O5 S3 Na1 67.16(12) . 3_556
Cu1 S3 Na1 142.06(5) . 3_556
Na1 S3 Na1 83.28(6) . 3_556
O2 S4 O8 105.29(14) . .
O2 S4 O8 105.29(14) . 4_565
O8 S4 O8 107.7(2) . 4_565
O2 S4 Cu1 114.23(17) . .
O8 S4 Cu1 111.90(12) . .
O8 S4 Cu1 111.90(12) 4_565 .
O2 S4 Na1 49.97(8) . 1_554
O8 S4 Na1 55.85(11) . 1_554
O8 S4 Na1 124.06(13) 4_565 1_554
Cu1 S4 Na1 123.93(6) . 1_554
O2 S4 Na1 49.97(8) . 4_564
O8 S4 Na1 124.06(13) . 4_564
O8 S4 Na1 55.85(11) 4_565 4_564
Cu1 S4 Na1 123.93(6) . 4_564
Na1 S4 Na1 87.96(9) 1_554 4_564
O4 S5 O4 108.2(2) . 4_565
O4 S5 O3 102.39(15) . .
O4 S5 O3 102.39(15) 4_565 .
O4 S5 Cu1 111.82(12) . .
O4 S5 Cu1 111.82(12) 4_565 .
O3 S5 Cu1 119.23(16) . .
O4 S5 Na2 56.30(12) . 1_654
O4 S5 Na2 56.30(12) 4_565 1_654
O3 S5 Na2 130.40(17) . 1_654
Cu1 S5 Na2 110.37(7) . 1_654
Co1 O6 Na1 104.70(12) 3_656 .
S5 O3 Co1 97.13(12) . 4_565
S5 O3 Co1 97.13(12) . .
Co1 O3 Co1 126.22(19) 4_565 .
S3 O5 Co1 127.83(16) . 1_455
S3 O5 Na1 97.88(15) . .
Co1 O5 Na1 133.06(14) 1_455 .
S3 O5 Na1 84.83(13) . 3_556
Co1 O5 Na1 95.01(11) 1_455 3_556
Na1 O5 Na1 99.71(11) . 3_556
S3 O1 Na2 124.54(17) . 1_655
S3 O1 Na1 99.55(15) . .
Na2 O1 Na1 100.01(13) 1_655 .
S4 O8 Co1 126.54(16) . 1_455
S4 O8 Na1 94.24(13) . 1_554
Co1 O8 Na1 137.44(14) 1_455 1_554
S4 O2 Na1 101.06(13) . 1_554
S4 O2 Na1 101.06(13) . 4_564
Na1 O2 Na1 125.8(2) 1_554 4_564
S4 O2 Na2 138.9(2) . 1_654
Na1 O2 Na2 97.29(12) 1_554 1_654
Na1 O2 Na2 97.29(12) 4_564 1_654
S5 O4 Co1 94.49(14) . .
S5 O4 Na2 93.74(14) . 1_654
Co1 O4 Na2 137.49(14) . 1_654
O10 O10 Na2 76.5(2) 4_565 .
O10 O10 Na1 122.37(19) 4_565 .
Na2 O10 Na1 138.1(3) . .
O1 Na2 O1 105.69(17) 1_455 4_465
O1 Na2 O10 85.6(3) 1_455 .
O1 Na2 O10 107.1(2) 4_465 .
O1 Na2 O10 107.1(2) 1_455 4_565
O1 Na2 O10 85.6(3) 4_465 4_565
O10 Na2 O10 26.9(5) . 4_565
O1 Na2 O4 150.44(12) 1_455 4_466
O1 Na2 O4 95.45(10) 4_465 4_466
O10 Na2 O4 108.0(2) . 4_466
O10 Na2 O4 94.7(2) 4_565 4_466
O1 Na2 O4 95.45(10) 1_455 1_456
O1 Na2 O4 150.44(12) 4_465 1_456
O10 Na2 O4 94.7(2) . 1_456
O10 Na2 O4 108.0(2) 4_565 1_456
O4 Na2 O4 58.17(13) 4_466 1_456
O1 Na2 O2 80.01(11) 1_455 1_456
O1 Na2 O2 80.01(11) 4_465 1_456
O10 Na2 O2 165.3(2) . 1_456
O10 Na2 O2 165.3(2) 4_565 1_456
O4 Na2 O2 83.68(12) 4_466 1_456
O4 Na2 O2 83.68(12) 1_456 1_456
O1 Na2 S5 121.01(9) 1_455 1_456
O1 Na2 S5 121.01(9) 4_465 1_456
O10 Na2 S5 110.2(2) . 1_456
O10 Na2 S5 110.2(2) 4_565 1_456
O4 Na2 S5 29.96(7) 4_466 1_456
O4 Na2 S5 29.96(7) 1_456 1_456
O2 Na2 S5 75.24(11) 1_456 1_456
O1 Na2 Na1 41.25(8) 1_455 1_455
O1 Na2 Na1 99.16(12) 4_465 1_455
O10 Na2 Na1 125.7(2) . 1_455
O10 Na2 Na1 148.2(2) 4_565 1_455
O4 Na2 Na1 115.89(11) 4_466 1_455
O4 Na2 Na1 83.16(9) 1_456 1_455
O2 Na2 Na1 39.56(6) 1_456 1_455
S5 Na2 Na1 94.32(7) 1_456 1_455
O1 Na2 Na1 99.16(12) 1_455 4_465
O1 Na2 Na1 41.25(8) 4_465 4_465
O10 Na2 Na1 148.2(2) . 4_465
O10 Na2 Na1 125.7(2) 4_565 4_465
O4 Na2 Na1 83.16(9) 4_466 4_465
O4 Na2 Na1 115.89(11) 1_456 4_465
O2 Na2 Na1 39.56(6) 1_456 4_465
S5 Na2 Na1 94.32(7) 1_456 4_465
Na1 Na2 Na1 69.72(9) 1_455 4_465
O9 Na1 O2 145.90(14) 3_556 1_556
O9 Na1 O1 131.19(13) 3_556 .
O2 Na1 O1 81.08(13) 1_556 .
O9 Na1 O5 99.39(12) 3_556 .
O2 Na1 O5 109.30(13) 1_556 .
O1 Na1 O5 57.72(10) . .
O9 Na1 O8 87.36(11) 3_556 1_556
O2 Na1 O8 58.66(12) 1_556 1_556
O1 Na1 O8 134.54(13) . 1_556
O5 Na1 O8 151.22(15) . 1_556
O9 Na1 O6 88.44(12) 3_556 .
O2 Na1 O6 87.63(13) 1_556 .
O1 Na1 O6 79.28(12) . .
O5 Na1 O6 128.88(13) . .
O8 Na1 O6 78.90(11) 1_556 .
O9 Na1 O10 87.1(2) 3_556 .
O2 Na1 O10 79.8(2) 1_556 .
O1 Na1 O10 124.59(18) . .
O5 Na1 O10 80.99(18) . .
O8 Na1 O10 71.38(18) 1_556 .
O6 Na1 O10 150.11(18) . .
O9 Na1 O5 52.47(9) 3_556 3_556
O2 Na1 O5 149.10(15) 1_556 3_556
O1 Na1 O5 79.92(11) . 3_556
O5 Na1 O5 80.29(11) . 3_556
O8 Na1 O5 124.22(11) 1_556 3_556
O6 Na1 O5 65.03(10) . 3_556
O10 Na1 O5 131.1(2) . 3_556
O9 Na1 S4 117.24(10) 3_556 1_556
O2 Na1 S4 28.97(9) 1_556 1_556
O1 Na1 S4 106.75(10) . 1_556
O5 Na1 S4 135.12(11) . 1_556
O8 Na1 S4 29.91(7) 1_556 1_556
O6 Na1 S4 79.69(8) . 1_556
O10 Na1 S4 76.2(2) . 1_556
O5 Na1 S4 142.44(10) 3_556 1_556
O9 Na1 S3 118.89(10) 3_556 .
O2 Na1 S3 94.81(11) 1_556 .
O1 Na1 S3 28.62(7) . .
O5 Na1 S3 29.13(7) . .
O8 Na1 S3 153.31(10) 1_556 .
O6 Na1 S3 104.84(10) . .
O10 Na1 S3 103.18(16) . .
O5 Na1 S3 79.62(8) 3_556 .
S4 Na1 S3 123.76(7) 1_556 .
O9 Na1 S3 25.70(7) 3_556 3_556
O2 Na1 S3 165.73(12) 1_556 3_556
O1 Na1 S3 105.50(10) . 3_556
O5 Na1 S3 84.75(9) . 3_556
O8 Na1 S3 109.95(9) 1_556 3_556
O6 Na1 S3 81.32(9) . 3_556
O10 Na1 S3 105.6(2) . 3_556
O5 Na1 S3 28.01(6) 3_556 3_556
S4 Na1 S3 138.46(7) 1_556 3_556
S3 Na1 S3 96.72(6) . 3_556
O9 Na1 Na2 161.55(13) 3_556 1_655
O2 Na1 Na2 43.15(11) 1_556 1_655
O1 Na1 Na2 38.74(8) . 1_655
O5 Na1 Na2 85.53(9) . 1_655
O8 Na1 Na2 96.87(9) 1_556 1_655
O6 Na1 Na2 74.88(9) . 1_655
O10 Na1 Na2 111.31(19) . 1_655
O5 Na1 Na2 111.75(9) 3_556 1_655
S4 Na1 Na2 68.08(5) 1_556 1_655
S3 Na1 Na2 59.95(5) . 1_655
S3 Na1 Na2 139.75(8) 3_556 1_655
S3 O9 Na1 112.60(16) . 3_556
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 S3 2.2501(10) 4_565
Cu1 S3 2.2501(10) .
Cu1 S5 2.2642(15) .
Cu1 S4 2.2650(15) .
Co1 O8 2.057(3) 1_655
Co1 O5 2.071(3) 1_655
Co1 O7 2.085(3) .
Co1 O6 2.093(3) 3_656
Co1 O3 2.1745(19) .
Co1 O4 2.267(3) .
S3 O1 1.508(3) .
S3 O9 1.520(3) .
S3 O5 1.526(3) .
S3 Na1 3.105(2) .
S3 Na1 3.236(2) 3_556
S4 O2 1.502(4) .
S4 O8 1.521(3) .
S4 O8 1.521(3) 4_565
S4 Na1 3.043(2) 1_554
S4 Na1 3.043(2) 4_564
S5 O4 1.518(3) .
S5 O4 1.518(3) 4_565
S5 O3 1.554(4) .
S5 Na2 3.033(3) 1_654
O6 Co1 2.093(3) 3_656
O6 Na1 2.669(4) .
O3 Co1 2.1745(19) 4_565
O5 Co1 2.071(3) 1_455
O5 Na1 2.503(3) .
O5 Na1 2.994(4) 3_556
O1 Na2 2.350(3) 1_655
O1 Na1 2.475(4) .
O8 Co1 2.057(3) 1_455
O8 Na1 2.525(3) 1_554
O2 Na1 2.374(3) 1_554
O2 Na1 2.374(3) 4_564
O2 Na2 2.549(5) 1_654
O4 Na2 2.529(4) 1_654
O10 O10 1.12(2) 4_565
O10 Na2 2.401(8) .
O10 Na1 2.904(8) .
Na2 O1 2.350(3) 1_455
Na2 O1 2.350(3) 4_465
Na2 O10 2.401(8) 4_565
Na2 O4 2.529(4) 4_466
Na2 O4 2.529(4) 1_456
Na2 O2 2.549(5) 1_456
Na2 S5 3.033(3) 1_456
Na2 Na1 3.697(3) 1_455
Na2 Na1 3.697(3) 4_465
Na1 O9 2.332(3) 3_556
Na1 O2 2.374(3) 1_556
Na1 O8 2.525(3) 1_556
Na1 O5 2.994(4) 3_556
Na1 S4 3.043(2) 1_556
Na1 S3 3.236(2) 3_556
Na1 Na2 3.697(3) 1_655
O9 Na1 2.332(3) 3_556
